N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]-4-methylbenzenesulfonamide

C26H24N6O5S — CID 56659594

IUPACN-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(-n2c(-c3cncc(NS(=O)(=O)c4ccc(C)cc4)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C26H24N6O5S/c1-16-5-11-21(12-6-16)38(35,36)29-18-13-17(14-27-15-18)23-28-24-22(25(33)31(3)26(34)30(24)2)32(23)19-7-9-20(37-4)10-8-19/h5-15,29H,1-4H3
InChIKeyQAVOTRFQSYTQPQ-UHFFFAOYSA-N
MW532.58 g/mol
LogP2.60
Rot. Bonds6

About N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]-4-methylbenzenesulfonamide

N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]-4-methylbenzenesulfonamide (PubChem CID 56659594) has the molecular formula C26H24N6O5S and a molecular weight of 532.58 g/mol. Its IUPAC name is N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]-4-methylbenzenesulfonamide
PubChem CID56659594
Molecular FormulaC26H24N6O5S
Molecular Weight532.58 g/mol
Exact Mass532.15
IUPAC NameN-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(-n2c(-c3cncc(NS(=O)(=O)c4ccc(C)cc4)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C26H24N6O5S/c1-16-5-11-21(12-6-16)38(35,36)29-18-13-17(14-27-15-18)23-28-24-22(25(33)31(3)26(34)30(24)2)32(23)19-7-9-20(37-4)10-8-19/h5-15,29H,1-4H3
InChIKeyQAVOTRFQSYTQPQ-UHFFFAOYSA-N
XLogP2.60
TPSA130.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide
CID 10052336
CID 138393285
CID 138393285
6-(5-(2,4-difluorophenylsulfonamido)-6-methoxypyridin-3-yl)-N-(2-morpholino ethyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 141518981
8-(4-(4-(4-Methoxybenzyl)piperazine-1-sulfonyl)phenyl)-1-propyl-3,7-dihydropurine-2,6-dione
CID 44186717
8-[4-[4-[(3-Fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
CID 155522541
8-[4-[4-(3-Methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
CID 155525050
8-[4-[4-[(4-Fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
CID 155530257
8-[4-[4-(3-Chloro-4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
CID 155545762
7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 665006
1-Benzyl-3-[(4-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione
CID 11047906
3-amino-N-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide
CID 10006844
3-amino-N-(3-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide
CID 10459291

Frequently Asked Questions

What is the IUPAC name of N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]-4-methylbenzenesulfonamide (CID 56659594) is N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]-4-methylbenzenesulfonamide is COc1ccc(-n2c(-c3cncc(NS(=O)(=O)c4ccc(C)cc4)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]-4-methylbenzenesulfonamide?
The InChIKey is QAVOTRFQSYTQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O5S/c1-16-5-11-21(12-6-16)38(35,36)29-18-13-17(14-27-15-18)23-28-24-22(25(33)31(3)26(34)30(24)2)32(23)19-7-9-20(37-4)10-8-19/h5-15,29H,1-4H3.
What are the key properties of N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]-4-methylbenzenesulfonamide?
N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]-4-methylbenzenesulfonamide has a molecular weight of 532.58 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 56659594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).